dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate

C13H11NO4 — CID 15202117

IUPACdimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1nc2cccccc-2c1C(=O)OC
InChIInChI=1S/C13H11NO4/c1-17-12(15)10-8-6-4-3-5-7-9(8)14-11(10)13(16)18-2/h3-7H,1-2H3
InChIKeyGPGSUBXDMHBLPY-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.76
Rot. Bonds2

About dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate

dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate (PubChem CID 15202117) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate
PubChem CID15202117
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namedimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)c1nc2cccccc-2c1C(=O)OC
InChIInChI=1S/C13H11NO4/c1-17-12(15)10-8-6-4-3-5-7-9(8)14-11(10)13(16)18-2/h3-7H,1-2H3
InChIKeyGPGSUBXDMHBLPY-UHFFFAOYSA-N
XLogP1.76
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate (CID 15202117) is dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate is COC(=O)c1nc2cccccc-2c1C(=O)OC.
What is the InChIKey of dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate?
The InChIKey is GPGSUBXDMHBLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-17-12(15)10-8-6-4-3-5-7-9(8)14-11(10)13(16)18-2/h3-7H,1-2H3.
What are the key properties of dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate?
dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 15202117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).